[(1S,3E,6S,7E)-4-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-9-oxo-1-phenyldeca-3,7-dienyl] carbamate

C29H39NO6SSi — CID 10864628

IUPAC[(1S,3E,6S,7E)-4-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-9-oxo-1-phenyldeca-3,7-dienyl] carbamate
SMILESCC(=O)/C=C/[C@H](C/C(=C\C[C@H](OC(N)=O)c1ccccc1)S(=O)(=O)c1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H39NO6SSi/c1-22(31)17-18-24(36-38(5,6)29(2,3)4)21-26(37(33,34)25-15-11-8-12-16-25)19-20-27(35-28(30)32)23-13-9-7-10-14-23/h7-19,24,27H,20-21H2,1-6H3,(H2,30,32)/b18-17+,26-19+/t24-,27+/m1/s1
InChIKeyCAQKZNVDYHBNOZ-LMBRQICASA-N
MW557.79 g/mol
LogP6.50
Rot. Bonds12

About [(1S,3E,6S,7E)-4-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-9-oxo-1-phenyldeca-3,7-dienyl] carbamate

[(1S,3E,6S,7E)-4-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-9-oxo-1-phenyldeca-3,7-dienyl] carbamate (PubChem CID 10864628) has the molecular formula C29H39NO6SSi and a molecular weight of 557.79 g/mol. Its IUPAC name is [(1S,3E,6S,7E)-4-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-9-oxo-1-phenyldeca-3,7-dienyl] carbamate.

Molecular Properties

Compound Name[(1S,3E,6S,7E)-4-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-9-oxo-1-phenyldeca-3,7-dienyl] carbamate
PubChem CID10864628
Molecular FormulaC29H39NO6SSi
Molecular Weight557.79 g/mol
Exact Mass557.23
IUPAC Name[(1S,3E,6S,7E)-4-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-9-oxo-1-phenyldeca-3,7-dienyl] carbamate
SMILESCC(=O)/C=C/[C@H](C/C(=C\C[C@H](OC(N)=O)c1ccccc1)S(=O)(=O)c1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H39NO6SSi/c1-22(31)17-18-24(36-38(5,6)29(2,3)4)21-26(37(33,34)25-15-11-8-12-16-25)19-20-27(35-28(30)32)23-13-9-7-10-14-23/h7-19,24,27H,20-21H2,1-6H3,(H2,30,32)/b18-17+,26-19+/t24-,27+/m1/s1
InChIKeyCAQKZNVDYHBNOZ-LMBRQICASA-N
XLogP6.50
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.79
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,3E,6S,7E)-4-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-9-oxo-1-phenyldeca-3,7-dienyl] carbamate?
The IUPAC name of [(1S,3E,6S,7E)-4-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-9-oxo-1-phenyldeca-3,7-dienyl] carbamate (CID 10864628) is [(1S,3E,6S,7E)-4-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-9-oxo-1-phenyldeca-3,7-dienyl] carbamate.
What is the SMILES notation for [(1S,3E,6S,7E)-4-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-9-oxo-1-phenyldeca-3,7-dienyl] carbamate?
The canonical SMILES for [(1S,3E,6S,7E)-4-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-9-oxo-1-phenyldeca-3,7-dienyl] carbamate is CC(=O)/C=C/[C@H](C/C(=C\C[C@H](OC(N)=O)c1ccccc1)S(=O)(=O)c1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1S,3E,6S,7E)-4-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-9-oxo-1-phenyldeca-3,7-dienyl] carbamate?
The InChIKey is CAQKZNVDYHBNOZ-LMBRQICASA-N. The full InChI is InChI=1S/C29H39NO6SSi/c1-22(31)17-18-24(36-38(5,6)29(2,3)4)21-26(37(33,34)25-15-11-8-12-16-25)19-20-27(35-28(30)32)23-13-9-7-10-14-23/h7-19,24,27H,20-21H2,1-6H3,(H2,30,32)/b18-17+,26-19+/t24-,27+/m1/s1.
What are the key properties of [(1S,3E,6S,7E)-4-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-9-oxo-1-phenyldeca-3,7-dienyl] carbamate?
[(1S,3E,6S,7E)-4-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-9-oxo-1-phenyldeca-3,7-dienyl] carbamate has a molecular weight of 557.79 g/mol, XLogP of 6.50, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3E,6S,7E)-4-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-9-oxo-1-phenyldeca-3,7-dienyl] carbamate is sourced from PubChem (CID 10864628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).